4,5-dimethylspiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one

C11H14OS2 — CID 548705

IUPAC4,5-dimethylspiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one
SMILESCC1SC2(SC1C)C(=O)C1CC=CC12
InChIInChI=1S/C11H14OS2/c1-6-7(2)14-11(13-6)9-5-3-4-8(9)10(11)12/h3,5-9H,4H2,1-2H3
InChIKeyIFKIZOXSRZDCKV-UHFFFAOYSA-N
MW226.37 g/mol
LogP2.71
Rot. Bonds

About 4,5-dimethylspiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one

4,5-dimethylspiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one (PubChem CID 548705) has the molecular formula C11H14OS2 and a molecular weight of 226.37 g/mol. Its IUPAC name is 4,5-dimethylspiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one.

Molecular Properties

Compound Name4,5-dimethylspiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one
PubChem CID548705
Molecular FormulaC11H14OS2
Molecular Weight226.37 g/mol
Exact Mass226.05
IUPAC Name4,5-dimethylspiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one
SMILESCC1SC2(SC1C)C(=O)C1CC=CC12
InChIInChI=1S/C11H14OS2/c1-6-7(2)14-11(13-6)9-5-3-4-8(9)10(11)12/h3,5-9H,4H2,1-2H3
InChIKeyIFKIZOXSRZDCKV-UHFFFAOYSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethylspiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one?
The IUPAC name of 4,5-dimethylspiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one (CID 548705) is 4,5-dimethylspiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one.
What is the SMILES notation for 4,5-dimethylspiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one?
The canonical SMILES for 4,5-dimethylspiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one is CC1SC2(SC1C)C(=O)C1CC=CC12.
What is the InChIKey of 4,5-dimethylspiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one?
The InChIKey is IFKIZOXSRZDCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS2/c1-6-7(2)14-11(13-6)9-5-3-4-8(9)10(11)12/h3,5-9H,4H2,1-2H3.
What are the key properties of 4,5-dimethylspiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one?
4,5-dimethylspiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one has a molecular weight of 226.37 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylspiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one is sourced from PubChem (CID 548705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).